methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate

C34H30N4O3 — CID 22098249

IUPACmethyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(-n2ccn(-c3ccc(C#N)cc3)c2=O)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H30N4O3/c1-41-33(39)32(36(24-28-8-4-2-5-9-28)25-29-10-6-3-7-11-29)22-26-12-16-30(17-13-26)37-20-21-38(34(37)40)31-18-14-27(23-35)15-19-31/h2-21,32H,22,24-25H2,1H3
InChIKeyHQGQVAPEOVNTFY-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.29
Rot. Bonds10

About methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate

methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate (PubChem CID 22098249) has the molecular formula C34H30N4O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate
PubChem CID22098249
Molecular FormulaC34H30N4O3
Molecular Weight542.64 g/mol
Exact Mass542.23
IUPAC Namemethyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(-n2ccn(-c3ccc(C#N)cc3)c2=O)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H30N4O3/c1-41-33(39)32(36(24-28-8-4-2-5-9-28)25-29-10-6-3-7-11-29)22-26-12-16-30(17-13-26)37-20-21-38(34(37)40)31-18-14-27(23-35)15-19-31/h2-21,32H,22,24-25H2,1H3
InChIKeyHQGQVAPEOVNTFY-UHFFFAOYSA-N
XLogP5.29
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate?
The IUPAC name of methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate (CID 22098249) is methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate?
The canonical SMILES for methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate is COC(=O)C(Cc1ccc(-n2ccn(-c3ccc(C#N)cc3)c2=O)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate?
The InChIKey is HQGQVAPEOVNTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O3/c1-41-33(39)32(36(24-28-8-4-2-5-9-28)25-29-10-6-3-7-11-29)22-26-12-16-30(17-13-26)37-20-21-38(34(37)40)31-18-14-27(23-35)15-19-31/h2-21,32H,22,24-25H2,1H3.
What are the key properties of methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate?
methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate has a molecular weight of 542.64 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoate is sourced from PubChem (CID 22098249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).